Materials Data on CsSmGeS4 by Materials Project

Abstract

CsSmGeS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.94 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.86–3.02 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded to three equivalent Cs1+, one Sm3+, and one Ge4+ atom to form distorted corner-sharing SCs3SmGe trigonal bipyramids.